8DRT

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp6-nsp7 (C6) cut site sequence (form 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	47.856, 105.078, 52.290
Unit cell angles	90.00, 104.46, 90.00

Refinement procedure

Resolution	50.630 - 1.500
R-factor	0.156
Rwork	0.155
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
RMSD bond length	0.006
RMSD bond angle	0.945
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.080	45.610
High resolution limit [Å]	1.260	1.500
Rmerge	0.046	0.052
Rmeas	0.052
Rpim	0.023	0.026
Number of reflections	79812	75618
<I/σ(I)>	16.8	21.52
Completeness [%]	68.0	94.74
Redundancy	4.9	5.1
CC(1/2)	0.998	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	293	20% PEG3350, 0.2 M ammonium chloride